Nils Wentzell
dcb5456162
Update template for easybuild config file
2022-02-16 10:25:50 -05:00
Nils Wentzell
4f183b9bb2
Run port_to_triqs3 script
2022-02-10 15:34:45 -05:00
Nils Wentzell
157d5d2549
[doc] Update Changelog for 3.1.0
2022-02-07 17:06:18 -05:00
Dylan Simon
289265af40
[jenkins] remove bouncing email address
2022-01-25 19:33:42 -05:00
Nils Wentzell
3b1d926dae
[ghactions] Correction to build.yml for macos-11
2022-01-24 14:55:00 -05:00
Nils Wentzell
6cae099a1b
[ghactions] Switch back to macos-11 workers as macos-12 ones are not yet available
2022-01-24 14:34:25 -05:00
Nils Wentzell
63d06e5444
[ghactions] Switch from macos-11 to macos-12
2022-01-20 16:33:39 -05:00
Nils Wentzell
60b27ad3c9
[jenkins] Build argument -DBuild_Deps=Always no longer needed, is now the default
2022-01-20 15:38:11 -05:00
Nils Wentzell
4b6cc21a2c
[cmake] Fix warning in FindSphinx.cmake
2022-01-20 15:28:46 -05:00
Nils Wentzell
67e07551f7
[ghactions] Fix: Run llvm install script for version 13 instead of 12
2022-01-20 15:28:32 -05:00
Alexander Hampel
558572de90
Merge pull request #201 from phibeck/w90
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Previous commit still not correct for multiple impurities. For now re…
2021-12-20 15:44:07 -05:00
phibeck
2e8d66ab5c
Previous commit still not correct for multiple impurities. For now restrict to just a single impurity.
2021-12-20 08:14:36 -05:00
Alexander Hampel
3a10b0366a
Merge pull request #200 from phibeck/w90
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Bugfix in Wannier90Converter
2021-12-17 15:34:22 -05:00
phibeck
9a33958161
Bugfix in Wannier90COnverter such that add_lambda can be used for multiple impurities
2021-12-17 14:39:25 -05:00
Alexander Hampel
cd1672cad7
Merge pull request #199 from phibeck/w90
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Make sure Wannier90 Hamiltonian is Hermitian (remove diagonal complex entries)
2021-12-16 16:41:51 -05:00
phibeck
a995f114ae
This fix ensures than in the bloch_basis=False mode the complex diagonal components of the Hamiltonian are zero. If this is not checked it can lead to instabilities in the inversion for G_latt, which is a problem for ReFreq Green's functions
2021-12-15 17:35:39 -05:00
Alexander Hampel
64bbe9925b
Merge pull request #198 from AlynJ/unstable
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elk interface bug fixes
2021-12-15 09:36:12 -05:00
Alyn James
e2c038ae8a
elk interface bug fixs
2021-12-15 12:57:57 +00:00
Nils Wentzell
e58cd8c19d
Bump clang version for github action build from 12 to 13
2021-12-14 17:39:10 -05:00
Nils Wentzell
cdcb46dca9
[cmake] No longer set CPLUS_INCLUDE_PATH and LIBRARY_PATH in triqsvars.sh, already done through cmake target
2021-11-18 16:37:20 -05:00
Alexander Hampel
f82af2823c
update gtest branch master -> main
2021-11-16 12:07:34 -05:00
Nils Wentzell
32e399a384
[cmake] Fix googletest master branch was renamed to main
2021-11-16 12:06:50 -05:00
Alexander Hampel
2350b99193
add indmftpr helper script for dmftproj ( #186 )
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* helper script to write inmdftpr file
* add init_dmftpr to cmake lists and adapt documentation
* docstring fro init_dmftpr
Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com>
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2021-11-16 09:59:04 -05:00
harrisonlabollita
b15e9bef03
docstring fro init_dmftpr
2021-11-16 06:59:32 -07:00
Alexander Hampel
d63f4b1448
Merge pull request #191 from phibeck/w90
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Wannier90Converter abort in case of incorrectly mapped shells
2021-11-15 15:22:01 -05:00
phibeck
e06653d7bb
This fix in the Wannier90Converter makes the function find_rot_mat
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safer to use in case there are errors in finding the correct mapping.
The converter will now abort if the agreement in mapping is below a
user-definable threshold.
2021-11-15 15:20:08 -05:00
Alexander Hampel
b16374be5f
add init_dmftpr to cmake lists and adapt documentation
2021-11-09 08:27:04 -05:00
Harry LaBollita
0d25d7eb15
Update bin/init_dmftpr
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Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com>
2021-11-08 17:03:33 -05:00
Harry LaBollita
0c4c63f917
Update bin/init_dmftpr
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Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com>
2021-11-08 17:03:33 -05:00
harrisonlabollita
ab7d2f5151
add basis from file
2021-11-08 17:03:33 -05:00
harrisonlabollita
df7c885705
fixed edge cases
2021-11-08 17:03:33 -05:00
harrisonlabollita
5ff53d6dc6
minor tweaks
2021-11-08 17:03:32 -05:00
harrisonlabollita
27f642b11d
helper script to write inmdftpr file
2021-11-08 17:03:32 -05:00
Alexander Hampel
b8b1b6b77d
Merge pull request #189 from phibeck/calc_density_correction_qe
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Calc_density_correction with Quantum Espresso
2021-11-04 15:40:10 -04:00
phibeck
48da44eda2
Adapt sumk_dft for charge self-consistency with Quantum Espresso
2021-11-04 15:18:15 -04:00
Alexander Hampel
8fb173ef5a
Merge pull request #185 from jkarp314/vectorize_omega
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Vectorize omega when calculating spectral function
2021-10-14 08:12:30 -04:00
Jonathan Karp
3b9a9dab9c
vectorize loop over frequencies in spaghettis
2021-10-13 17:37:33 -04:00
Jonathan Karp
baec3b2f31
vectorize loop over frequency in dos functions and add tests
2021-10-13 14:09:48 -04:00
Alexander Hampel
da260535d2
fix package information in doc installation and some broken links
2021-09-30 12:17:50 -04:00
Alexander Hampel
c0242118b0
Merge pull request #180 from phibeck/w90
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- Documentation update of the w90 interface
- fix bloch basis version of w90 converter
2021-09-29 10:00:49 -04:00
phibeck
2d6f66cbb8
Update Documentation of W90 Converter
2021-09-28 14:32:30 -04:00
phibeck
17ac9209e3
Bugfix if using bloch_basis = True and multiple inequivalent shells
2021-09-28 14:32:29 -04:00
Alexander Hampel
ec1b336f75
Update AUTHORS.txt
2021-09-24 15:55:33 -04:00
Alexander Hampel
03a85c94fa
bump version up to 3.1 from app4triqs
2021-09-17 15:55:46 -04:00
Alexander Hampel
772120979a
add logos for Flatiron and Simons Foundation
2021-09-17 15:53:45 -04:00
Nils Wentzell
4064207dd0
[cmake] Require triqs3.1+ in debian package dependencies
2021-09-17 15:33:19 -04:00
Nils Wentzell
35fc17f807
[cmake] Bump required TRIQS Version to 3.1
2021-09-17 15:27:58 -04:00
Nils Wentzell
0725799054
[cmake] Bump app4triqs version number to 3.1.0
2021-09-17 15:27:42 -04:00
Alexander Hampel
29c7c337b1
merge latest app4trqs skeleton changes
2021-09-17 14:24:22 -04:00
hschnait
b924f85fde
Bugfixes in blockstructure.py for the case of #corr_shells != #ineq_shells
2021-08-31 08:01:12 +02:00